[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate

C27H35N11O3 — CID 86766007

IUPAC[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate
SMILESCn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C27H35N11O3/c1-27(2,3)20-14-21(35-37(20)4)31-23-18-15-29-34-24(18)33-25(32-23)30-19(17-8-6-5-7-9-17)16-41-26(40)28-11-13-38-12-10-22(39)36-38/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,40)(H,36,39)(H3,29,30,31,32,33,34,35)/t19-/m0/s1
InChIKeySTMPWRLQRGVABB-IBGZPJMESA-N
MW561.65 g/mol
LogP2.74
Rot. Bonds10

About [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate

[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate (PubChem CID 86766007) has the molecular formula C27H35N11O3 and a molecular weight of 561.65 g/mol. Its IUPAC name is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate
PubChem CID86766007
Molecular FormulaC27H35N11O3
Molecular Weight561.65 g/mol
Exact Mass561.29
IUPAC Name[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate
SMILESCn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C27H35N11O3/c1-27(2,3)20-14-21(35-37(20)4)31-23-18-15-29-34-24(18)33-25(32-23)30-19(17-8-6-5-7-9-17)16-41-26(40)28-11-13-38-12-10-22(39)36-38/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,40)(H,36,39)(H3,29,30,31,32,33,34,35)/t19-/m0/s1
InChIKeySTMPWRLQRGVABB-IBGZPJMESA-N
XLogP2.74
TPSA167.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate?
The IUPAC name of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate (CID 86766007) is [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate.
What is the SMILES notation for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate?
The canonical SMILES for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate is Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C.
What is the InChIKey of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate?
The InChIKey is STMPWRLQRGVABB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35N11O3/c1-27(2,3)20-14-21(35-37(20)4)31-23-18-15-29-34-24(18)33-25(32-23)30-19(17-8-6-5-7-9-17)16-41-26(40)28-11-13-38-12-10-22(39)36-38/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,40)(H,36,39)(H3,29,30,31,32,33,34,35)/t19-/m0/s1.
What are the key properties of [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate?
[(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate has a molecular weight of 561.65 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-phenylethyl] N-[2-(3-oxopyrazolidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 86766007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).